return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3NHCH3 (Dimethylamine) 1A' CS

1910171554
InChI=1S/C2H7N/c1-3-2/h3H,1-2H3 INChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 0.0251 0.5869 0.0000   0.0723 0.5824 0.0251
H2 -0.7549 1.2509 0.0000   0.1541 1.2413 -0.7549
C3 0.0251 -0.2275 1.2305   1.1931 -0.3774 0.0251
C4 0.0251 -0.2275 -1.2305   -1.2492 -0.0742 0.0251
H5 -0.8125 -0.9483 1.3041   1.1773 -1.1017 -0.8125
H6 -0.8125 -0.9483 -1.3041   -1.4110 -0.7804 -0.8125
H7 0.9590 -0.7996 1.2742   1.1660 -0.9505 0.9590
H8 0.9590 -0.7996 -1.2742   -1.3630 -0.6365 0.9590
H9 -0.0079 0.4337 2.1022   2.1396 0.1713 -0.0079
H10 -0.0079 0.4337 -2.1022   -2.0327 0.6894 -0.0079
Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N1 1.0244 1.4756 1.4756 2.1815 2.1815 2.1019 2.1019 2.1080 2.1080
H2 1.0244 2.0757 2.0757 2.5574 2.5574 2.9607 2.9607 2.3759 2.3759
C3 1.4756 2.0757 2.4611 1.1075 2.7650 1.0960 2.7337 1.0946 3.3979
C4 1.4756 2.0757 2.4611 2.7650 1.1075 2.7337 1.0960 3.3979 1.0946
H5 2.1815 2.5574 1.1075 2.7650 2.6082 1.7780 3.1318 1.7872 3.7630
H6 2.1815 2.5574 2.7650 1.1075 2.6082 3.1318 1.7780 3.7630 1.7872
H7 2.1019 2.9607 1.0960 2.7337 1.7780 3.1318 2.5484 1.7724 3.7224
H8 2.1019 2.9607 2.7337 1.0960 3.1318 1.7780 2.5484 3.7224 1.7724
H9 2.1080 2.3759 1.0946 3.3979 1.7872 3.7630 1.7724 3.7224 4.2044
H10 2.1080 2.3759 3.3979 1.0946 3.7630 1.7872 3.7224 1.7724 4.2044
Maximum atom distance is 4.2044Å between atoms H9 and H10.
picture of Dimethylamine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 N1 C4 113.005
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C3 H5 114.491 N1 C3 H7 108.741
N1 C3 H9 109.311 N1 C4 H6 114.491
N1 C4 H8 108.741 N1 C4 H10 109.311
H2 N1 C3 110.962 H2 N1 C4 110.962
H5 C3 H7 107.587 H5 C3 H9 108.506
H6 C4 H8 107.587 H6 C4 H10 108.506
H7 C3 H9 108.014 H8 C4 H10 108.014

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.